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Home > Bromides > 1083181-36-5
1083181-36-5 | Methyl 4-bromo-2-(cyanomethyl)benzoate
CAS No: 1083181-36-5 Catalog No: AG003A89 MDL No:MFCD11559034
Product Description
Catalog Number:
AG003A89
Chemical Name:
Methyl 4-bromo-2-(cyanomethyl)benzoate
CAS Number:
1083181-36-5
Molecular Formula:
C10H8BrNO2
Molecular Weight:
254.0800
MDL Number:
MFCD11559034
IUPAC Name:
methyl 4-bromo-2-(cyanomethyl)benzoate
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-8(11)6-7(9)4-5-12/h2-3,6H,4H2,1H3
InChI Key:
OXXCXDQCAGYFQM-UHFFFAOYSA-N
SMILES:
N#CCc1cc(Br)ccc1C(=O)OC
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.083g/mol
Monoisotopic Mass:
252.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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